8135
  -OEChem-05082415292D

 20 20  0     0  0  0  0  0  0999 V2000
    2.7071   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    1.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  3  0  0  0
  5 17  1  0  0  0  0
  6  8  2  3  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
72.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cycloocta-1,5-diene

> <PUBCHEM_IUPAC_CAS_NAME>
cycloocta-1,5-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
cycloocta-1,5-diene

> <PUBCHEM_IUPAC_NAME>
cycloocta-1,5-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cycloocta-1,5-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cycloocta-1,5-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
VYXHVRARDIDEHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
108.093900383

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12

> <PUBCHEM_MOLECULAR_WEIGHT>
108.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC=CCCC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC=CCCC=C1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.093900383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  7  1
6  8  1

$$$$